Information card for entry 1514128

Structure parameters

• Common name: phenobarbital nitromethane monosolvate
• Formula: C13 H15 N3 O5
• Calculated formula: C13 H15 N3 O5
• Title of publication: New solvates of an old drug compound (phenobarbital): structure and stability.
• Authors of publication: Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 12
• Pages of publication: 3267 - 3280
• a: 10.2543 ± 0.0014 Å
• b: 10.4086 ± 0.0015 Å
• c: 13.709 ± 0.0019 Å
• α: 98.774 ± 0.011°
• β: 96.171 ± 0.011°
• γ: 98.962 ± 0.003°
• Cell volume: 1415.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No